CharmmCrdFile¶

class simtk.openmm.app.charmmcrdfiles.CharmmCrdFile(fname)¶

Reads and parses a CHARMM coordinate file (.crd) into its components, namely the coordinates, CHARMM atom types, resname, etc.

natom¶

Number of atoms in the system

Type:	int

resname¶

Names of all residues

Type:	list

positions¶

All cartesian coordinates [x1, y1, z1, x2, …]

Type:	list

Examples

>>> chm = CharmmCrdFile('testfiles/1tnm.crd')
>>> print '%d atoms; %d coords' % (chm.natom, len(chm.positions))
1414 atoms; 1414 coords

__init__(fname)¶: Initialize self. See help(type(self)) for accurate signature.

Methods

__init__(fname) Initialize self.